2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile

C16H22N2O — CID 79338074

IUPAC2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile
SMILESCC(=Cc1ccccc1OCC#N)CNCC(C)C
InChIInChI=1S/C16H22N2O/c1-13(2)11-18-12-14(3)10-15-6-4-5-7-16(15)19-9-8-17/h4-7,10,13,18H,9,11-12H2,1-3H3
InChIKeyOGUODHVJAQPZPK-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.24
Rot. Bonds7

About 2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile

2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile (PubChem CID 79338074) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile
PubChem CID79338074
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile
SMILESCC(=Cc1ccccc1OCC#N)CNCC(C)C
InChIInChI=1S/C16H22N2O/c1-13(2)11-18-12-14(3)10-15-6-4-5-7-16(15)19-9-8-17/h4-7,10,13,18H,9,11-12H2,1-3H3
InChIKeyOGUODHVJAQPZPK-UHFFFAOYSA-N
XLogP3.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile (CID 79338074) is 2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile is CC(=Cc1ccccc1OCC#N)CNCC(C)C.
What is the InChIKey of 2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile?
The InChIKey is OGUODHVJAQPZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(2)11-18-12-14(3)10-15-6-4-5-7-16(15)19-9-8-17/h4-7,10,13,18H,9,11-12H2,1-3H3.
What are the key properties of 2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile?
2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-3-(2-methylpropylamino)prop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 79338074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).